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Chemical ID: 5983963

CCc1ccc(cc1)C(=O)NC(C(C)CC)C(=O)Nc2nnc(s2)c3ccc(cc3)OC

Chemical ID:

5983963

Name [?]:

4-ethyl-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-benzamide

SMILES [?]:

CCc1ccc(cc1)C(=O)NC(C(C)CC)C(=O)Nc2nnc(s2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C24H28N4O3S/c1-5-15(3)20(25-21(29)17-9-7-16(6-2)8-10-17)22(30)26-24-28-27-23(32-24)18-11-13-19(31-4)14-12-18/h7-15,20H,5-6H2,1-4H3,(H,25,29)(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:16,1,14,32,15,2,4,8,5,7,26,30,27,29,13,3,6,25,28,12,9,17,23,20,11,19,22,21,10,18,31,24/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCCONCCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s15;s12;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.9739
Area:	706.158
Solvation:	-4.68001
Coulombic:	-57.2291

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	452.57
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.92
LogP (Chemaxon):	4.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value